(2S, 4'S, 8'S)-beta-Tocopherol
PubChem CID: 76959905
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| Compound Synonyms | (2S, 4'S, 8'S)-beta-Tocopherol, WGVKWNUPNGFDFJ-VPYPWEPUSA-N |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-2,5,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C28H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGVKWNUPNGFDFJ-VPYPWEPUSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -6.622 |
| Rotatable Bond Count | 12.0 |
| Logd | 6.439 |
| Compound Name | (2S, 4'S, 8'S)-beta-Tocopherol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 416.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.287378000000002 |
| Inchi | InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m0/s1 |
| Smiles | CC1=CC(=C(C2=C1O[C@@](CC2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Conyza Filaginoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eschweilera Coriacea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Cladocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Onychium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Peltodon Longipes (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Podocarpus Elongata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Salvadora Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ulva Pertusa (Plant) Rel Props:Source_db:cmaup_ingredients